methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate

C15H13ClO3S — CID 86758103

IUPACmethyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H13ClO3S/c1-19-15(18)9-6-12(17)10-2-4-11(5-3-10)13-7-8-14(16)20-13/h2-5,7-8H,6,9H2,1H3
InChIKeyUZZUJLQDNLDHEL-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.20
Rot. Bonds5

About methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate

methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate (PubChem CID 86758103) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate
PubChem CID86758103
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Namemethyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(-c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H13ClO3S/c1-19-15(18)9-6-12(17)10-2-4-11(5-3-10)13-7-8-14(16)20-13/h2-5,7-8H,6,9H2,1H3
InChIKeyUZZUJLQDNLDHEL-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
sodium 4-(5-chlorothiophen-2-yl)benzoate
CID 122404758
methyl 4-[4-[(4-methylbenzoyl)amino]phenyl]-4-oxobutanoate
CID 12016834
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
methyl 4-[4-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]benzoate
CID 18613894
methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
CID 60694442

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate (CID 86758103) is methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(-c2ccc(Cl)s2)cc1.
What is the InChIKey of methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate?
The InChIKey is UZZUJLQDNLDHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-19-15(18)9-6-12(17)10-2-4-11(5-3-10)13-7-8-14(16)20-13/h2-5,7-8H,6,9H2,1H3.
What are the key properties of methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate?
methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate has a molecular weight of 308.79 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5-chlorothiophen-2-yl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 86758103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).